Effects of Different Guests on Pyrolysis Mechanism of α-CL-20/Guest at High Temperatures by Reactive Molecular Dynamics Simulations at High Temperatures

The host-guest inclusion strategy has the potential to surpass the limitations of energy density and suboptimal performances of single explosives. The guest molecules can not only enhance the detonation performance of host explosives but also can enhance their stability. Therefore, a deep analysis of the role of guest influence on the pyrolysis decomposition of the host-guest explosive is necessary. The whole decomposition reaction stage of CL-20/H₂O, CL-20/CO₂, CL-20/N₂O, CL-20/NH₂OH was calculated by ReaxFF-MD. The incorporation of CO₂, N₂O and NH₂OH significantly increase the energy levels of CL-20. However, different guests have little influence on the initial decomposition paths of CL-20. The E_a1 and E_a2 values of CL-20/CO₂, CL-20/N₂O, CL-20/NH₂OH systems are higher than the CL-20/H₂O system. Clearly, incorporation of CO₂, N₂O, NH₂OH can inhibit the initial decomposition and intermediate decomposition stage of CL-20/H₂O. Guest molecules become heavily involved in the reaction and influence on the reaction rates. k₁ of CL-20/N₂O and CL-20/NH₂OH systems are significantly larger than that of CL-20/H₂O at high temperatures. k₁ of CL-20/CO₂ system is very complex, which can be affected deeply by temperatures. k₂ of the CL-20/CO₂, CL-20/N₂O systems is significantly smaller than that of CL-20/H₂O at high temperatures. k₂ of CL-20/NH₂OH system shows little difference at high temperatures. For the CL-20/CO₂ system, the k₃ value of CO₂ is slightly higher than that for CL-20/H₂O, CL-20/N₂O, CL-20/NH₂OH systems, while the k₃ values of N₂ and H₂O are slightly smaller than that for the CL-20/H₂O, CL-20/N₂O, CL-20/NH₂OH systems. For the CL-20/N₂O system, the k₃ value of CO₂ is slightly smaller than that for CL-20/H₂O, CL-20/CO₂, CL-20/NH₂OH systems. For the CL-20/NH₂OH system, the k₃ value of H₂O is slightly larger than that for CL-20/H₂O, CL-20/CO₂, CL-20/N₂O systems. These mechanisms revealed that CO₂, N₂O and NH₂OH molecules inhibit the early stages of the initial decomposition of CL-20 and play an important role for the decomposition subsequently.